2-[1'-[(4-fluorophenyl)methyl]spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]-1-(4-methylpiperazin-1-yl)ethanone;bis(2,2,2-trifluoroacetic acid)

C31H36F7N3O5 — CID 155829126

About 2-[1'-[(4-fluorophenyl)methyl]spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]-1-(4-methylpiperazin-1-yl)ethanone;bis(2,2,2-trifluoroacetic acid)

2-[1'-[(4-fluorophenyl)methyl]spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]-1-(4-methylpiperazin-1-yl)ethanone;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155829126) has the molecular formula C31H36F7N3O5 and a molecular weight of 663.63 g/mol. Its IUPAC name is 2-[1'-[(4-fluorophenyl)methyl]spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]-1-(4-methylpiperazin-1-yl)ethanone;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: 2-[1'-[(4-fluorophenyl)methyl]spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]-1-(4-methylpiperazin-1-yl)ethanone;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 155829126
• Molecular Formula: C31H36F7N3O5
• Molecular Weight: 663.63 g/mol
• Exact Mass: 663.25
• IUPAC Name: 2-[1'-[(4-fluorophenyl)methyl]spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]-1-(4-methylpiperazin-1-yl)ethanone;bis(2,2,2-trifluoroacetic acid)
• SMILES: CN1CCN(C(=O)CC2CC3(CCN(Cc4ccc(F)cc4)CC3)c3ccccc32)CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C27H34FN3O.2C2HF3O2/c1-29-14-16-31(17-15-29)26(32)18-22-19-27(25-5-3-2-4-24(22)25)10-12-30(13-11-27)20-21-6-8-23(28)9-7-21;2*3-2(4,5)1(6)7/h2-9,22H,10-20H2,1H3;2*(H,6,7)
• InChIKey: UWAHADUBZNPCPW-UHFFFAOYSA-N
• XLogP: 5.28
• TPSA: 101.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	663.63
LogP ≤ 5	5.28
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[1'-[(4-fluorophenyl)methyl]spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]-1-(4-methylpiperazin-1-yl)ethanone;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of 2-[1'-[(4-fluorophenyl)methyl]spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]-1-(4-methylpiperazin-1-yl)ethanone;bis(2,2,2-trifluoroacetic acid) (CID 155829126) is 2-[1'-[(4-fluorophenyl)methyl]spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]-1-(4-methylpiperazin-1-yl)ethanone;bis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for 2-[1'-[(4-fluorophenyl)methyl]spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]-1-(4-methylpiperazin-1-yl)ethanone;bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for 2-[1'-[(4-fluorophenyl)methyl]spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]-1-(4-methylpiperazin-1-yl)ethanone;bis(2,2,2-trifluoroacetic acid) is CN1CCN(C(=O)CC2CC3(CCN(Cc4ccc(F)cc4)CC3)c3ccccc32)CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

What is the InChIKey of 2-[1'-[(4-fluorophenyl)methyl]spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]-1-(4-methylpiperazin-1-yl)ethanone;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is UWAHADUBZNPCPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34FN3O.2C2HF3O2/c1-29-14-16-31(17-15-29)26(32)18-22-19-27(25-5-3-2-4-24(22)25)10-12-30(13-11-27)20-21-6-8-23(28)9-7-21;2*3-2(4,5)1(6)7/h2-9,22H,10-20H2,1H3;2*(H,6,7).

What are the key properties of 2-[1'-[(4-fluorophenyl)methyl]spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]-1-(4-methylpiperazin-1-yl)ethanone;bis(2,2,2-trifluoroacetic acid)?

2-[1'-[(4-fluorophenyl)methyl]spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]-1-(4-methylpiperazin-1-yl)ethanone;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 663.63 g/mol, XLogP of 5.28, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1'-[(4-fluorophenyl)methyl]spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]-1-(4-methylpiperazin-1-yl)ethanone;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155829126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).